CAS号:29429-03-6-伪石蒜碱盐酸盐 - Pseudolycorine-科华智慧

1. 主信息

英文名:	Pseudolycorine
中文名:	伪石蒜碱盐酸盐
CAS编号:	29429-03-6
化学分子式：	C₁₆H₁₉NO₄
化学分子量：	289.33 g/mol
SMILES：	COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	pseudo-lycorine pseudolycorine

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	3840	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 40 43 0 1 0 0 0 0 0999 V2000 -1.3757 -1.8627 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 -2.4586 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 0.4496 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -2.1442 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 1.8958 0.3129 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6553 0.6558 -0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9040 -0.5225 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1171 0.6176 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.8192 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2892 2.8512 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5914 2.0290 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 -0.2875 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 2.2373 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -1.8726 0.0616 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0686 1.0435 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -0.5345 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 -1.3431 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 1.2711 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -1.0971 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 0.2047 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 0.6865 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.7139 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.5246 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -2.7059 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 3.2150 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 3.7146 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3125 2.3188 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0323 2.1599 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 3.0405 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 2.5955 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 -2.5168 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -0.5224 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -2.3632 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.2849 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -1.9125 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -1.9143 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 -2.9702 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 1.5768 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 0.8558 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 -0.1814 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,14S,15S,16S)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,14,15-triol

4.2 InChl

InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1

4.3 InChlKey

CKAHWDNDUGDSLE-ARLBYUKCSA-N

4.4 Canonical SMILES

COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.50371 -0.465924 0 0
M  V30 2 O 1.65514 0.0241244 0 0
M  V30 3 C 0.806463 -0.465733 0 0
M  V30 4 C 0.806358 -1.39702 0 0
M  V30 5 C -0.000209929 -1.86257 0 0
M  V30 6 C -0.806673 -1.39683 0 0
M  V30 7 C -1.61297 -1.86229 0 0
M  V30 8 C -1.61308 -2.79357 0 0
M  V30 9 C -2.41954 -3.2593 0 0
M  V30 10 C -3.2259 -2.79375 0 0
M  V30 11 C -3.22607 -1.86231 0 0
M  V30 12 C -2.41933 -1.39674 0 0
M  V30 13 N -2.41967 -0.465572 0 0
M  V30 14 C -3.22603 -2.04899e-05 0 0
M  V30 15 C -4.03243 -1.39676 0 0
M  V30 16 C -1.61293 -8.96371e-16 0 0
M  V30 17 C -0.806568 -0.465551 0 0
M  V30 18 C -0 -0 0 0
M  V30 19 O -2.41949 -4.22816 0 0
M  V30 20 O -0.774026 -3.278 0 0
M  V30 21 O 1.65493 -1.88707 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 18
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 21
M  V30 7 2 5 6
M  V30 8 1 6 17
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 1 9 10
M  V30 15 1 9 19
M  V30 16 2 10 11
M  V30 17 1 11 15
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 2 17 18
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
大一枝箭	Golden Lycoris	Lycoris aurea
藜芦	Black Falsehellebore Equivalent plant: Veratrum gr	Veratrum nigrum
石蒜	Shorttube Lycoris Equivalent plant: Lycoris chinen	Lycoris radiata [Syn. Amaryllis radiata]
水仙根	Chinese Narcissus Bulb	Narcissus tazetta var. chinensis
水仙花	Chinese Narcissus Flower	Narcissus tazetta var. chinensis
亚洲文殊兰	Grand Crinum	Crinum asiaticum

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型